(E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid

C20H26N2O4 — CID 162510635

IUPAC(E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid
SMILESCC(C)N(CCc1c[nH]c2cccc(OC(=O)/C=C/C(=O)O)c12)C(C)C
InChIInChI=1S/C20H26N2O4/c1-13(2)22(14(3)4)11-10-15-12-21-16-6-5-7-17(20(15)16)26-19(25)9-8-18(23)24/h5-9,12-14,21H,10-11H2,1-4H3,(H,23,24)/b9-8+
InChIKeyFJOSYRRRSVDQBL-CMDGGOBGSA-N
MW358.44 g/mol
LogP3.38
Rot. Bonds8

About (E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid

(E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 162510635) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID162510635
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid
SMILESCC(C)N(CCc1c[nH]c2cccc(OC(=O)/C=C/C(=O)O)c12)C(C)C
InChIInChI=1S/C20H26N2O4/c1-13(2)22(14(3)4)11-10-15-12-21-16-6-5-7-17(20(15)16)26-19(25)9-8-18(23)24/h5-9,12-14,21H,10-11H2,1-4H3,(H,23,24)/b9-8+
InChIKeyFJOSYRRRSVDQBL-CMDGGOBGSA-N
XLogP3.38
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
CID 163393164
N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 132988764
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
CID 169222294
N-[2-(4-phenylmethoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 24801934
5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 164968602
3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-ol;ethane
CID 163393162
3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-ol;hydrochloride
CID 24802096
tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate
CID 176651480
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
CID 169222315

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid (CID 162510635) is (E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid is CC(C)N(CCc1c[nH]c2cccc(OC(=O)/C=C/C(=O)O)c12)C(C)C.
What is the InChIKey of (E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is FJOSYRRRSVDQBL-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13(2)22(14(3)4)11-10-15-12-21-16-6-5-7-17(20(15)16)26-19(25)9-8-18(23)24/h5-9,12-14,21H,10-11H2,1-4H3,(H,23,24)/b9-8+.
What are the key properties of (E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid?
(E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 358.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 162510635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).